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Information card for entry 2236039
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| Coordinates | 2236039.cif |
|---|---|
| Structure factors | 2236039.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,9-Diiodohexacyclo[9.3.1.1^2,6^.1^4,8^.1^9,13^.0^1,8^]octadecane |
|---|---|
| Formula | C18 H24 I2 |
| Calculated formula | C18 H24 I2 |
| SMILES | I[C@]12C[C@@H]3C[C@H](C1)C[C@]1([C@@]42C[C@@H]2C[C@H](C4)C[C@]1(C2)I)C3 |
| Title of publication | 2,9-Diiodohexacyclo[9.3.1.1^2,6^.1^4,8^.1^9,13^.0^1,8^]octadecane |
| Authors of publication | Ioannou, Savvas; Moushi, Eleni |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2340 - o2341 |
| a | 6.8912 ± 0.0008 Å |
| b | 6.9725 ± 0.0009 Å |
| c | 8.9927 ± 0.001 Å |
| α | 67.964 ± 0.011° |
| β | 74.368 ± 0.01° |
| γ | 78.258 ± 0.01° |
| Cell volume | 383.16 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181282 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/60. |
2236039.cif 2236039.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236039.cif 2236039.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236039.cif 2236039.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236039.cif 2236039.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2236039.cif 2236039.hkl |
| 66128 | 2012-09-06 | cif/ Adding structures of 2236039 via cif-deposit CGI script. |
2236039.cif |
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Users of the data should acknowledge the original authors of the
structural data.